{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.734856 0.533055 0.332707 ] [ 0.216478 0.14587 0.169071 ] [ 0.765144 0.033055 0.667293 ] [ 0.283522 0.64587 0.830929 ] [ 0.716478 0.35413 0.169071 ] [ 0.265144 0.466945 0.667293 ] [ 0.783522 0.85413 0.830929 ] [ 0.234856 0.966945 0.332707 ] [ 0.335749 0.814877 0.647044 ] [ 0.391359 0.341839 0.488931 ] [ 0.073776 0.621755 0.156352 ] [ 0.926224 0.378245 0.843648 ] [ 0.969224 0.459706 0.414492 ] [ 0.113186 0.005631 0.583277 ] [ 0.803604 0.924654 0.335328 ] [ 0.9959 0.662359 0.209404 ] [ 0.706512 0.182236 0.829768 ] [ 0.469224 0.040294 0.414492 ] [ 0.659466 0.096179 0.263245 ] [ 0.4959 0.837641 0.209404 ] [ 0.877875 0.216998 0.021001 ] [ 0.534831 0.795721 0.485613 ] [ 0.769509 0.648988 0.06468 ] [ 0.985654 0.989965 0.793637 ] [ 0.393293 0.481853 0.317241 ] [ 0.108641 0.841839 0.511069 ] [ 0.303604 0.575346 0.335328 ] [ 0.293488 0.817764 0.170232 ] [ 0.470371 0.292696 0.980745 ] [ 0.42237 0.597453 0.164098 ] [ 0.269509 0.851012 0.06468 ] [ 0.340534 0.903821 0.736755 ] [ 0.732189 0.314366 0.901714 ] [ 0.093161 0.642508 0.027421 ] [ 0.186154 0.48906 0.356595 ] [ 0.206512 0.317764 0.829768 ] [ 0.962506 0.673363 0.600521 ] [ 0.840534 0.596179 0.736755 ] [ 0.622125 0.716998 0.978999 ] [ 0.014346 0.010035 0.206363 ] [ 0.500893 0.348777 0.474362 ] [ 0.230491 0.351012 0.93532 ] [ 0.5041 0.162359 0.790596 ] [ 0.999107 0.848777 0.525638 ] [ 0.696396 0.424654 0.664672 ] [ 0.835749 0.685123 0.647044 ] [ 0.891359 0.158161 0.488931 ] [ 0.044785 0.602336 0.684876 ] [ 0.793488 0.682236 0.170232 ] [ 0.664251 0.185123 0.352956 ] [ 0.496803 0.63258 0.261606 ] [ 0.499107 0.651223 0.525638 ] [ 0.029629 0.792696 0.019255 ] [ 0.613186 0.494369 0.583277 ] [ 0.608641 0.658161 0.511069 ] [ 0.537494 0.173363 0.399479 ] [ 0.57763 0.402547 0.835902 ] [ 0.406839 0.142508 0.972579 ] [ 0.164251 0.314877 0.352956 ] [ 0.544785 0.897664 0.684876 ] [ 0.538369 0.17154 0.897233 ] [ 0.514346 0.489965 0.206363 ] [ 0.034831 0.704279 0.485613 ] [ 0.030776 0.540294 0.585508 ] [ 0.037494 0.326637 0.399479 ] [ 0.686154 0.01094 0.356595 ] [ 0.455215 0.102336 0.315124 ] [ 0.996803 0.86742 0.261606 ] [ 0.267811 0.685634 0.098286 ] [ 0.0041 0.337641 0.790596 ] [ 0.965169 0.295721 0.514387 ] [ 0.955215 0.397664 0.315124 ] [ 0.122125 0.783002 0.978999 ] [ 0.906839 0.357492 0.972579 ] [ 0.465169 0.204279 0.514387 ] [ 0.461631 0.82846 0.102767 ] [ 0.232189 0.185634 0.901714 ] [ 0.730491 0.148988 0.93532 ] [ 0.886814 0.994369 0.416723 ] [ 0.038369 0.32846 0.897233 ] [ 0.386814 0.505631 0.416723 ] [ 0.313846 0.98906 0.643405 ] [ 0.106707 0.981853 0.682759 ] [ 0.159466 0.403821 0.263245 ] [ 0.196396 0.075346 0.664672 ] [ 0.970371 0.207304 0.980745 ] [ 0.813846 0.51094 0.643405 ] [ 0.503197 0.36742 0.738394 ] [ 0.961631 0.67154 0.102767 ] [ 0.530776 0.959706 0.585508 ] [ 0.606707 0.518147 0.682759 ] [ 0.92237 0.902547 0.164098 ] [ 0.573776 0.878245 0.156352 ] [ 0.07763 0.097453 0.835902 ] [ 0.000893 0.151223 0.474362 ] [ 0.377875 0.283002 0.021001 ] [ 0.893293 0.018147 0.317241 ] [ 0.593161 0.857492 0.027421 ] [ 0.462506 0.826637 0.600521 ] [ 0.767811 0.814366 0.098286 ] [ 0.485654 0.510035 0.793637 ] [ 0.003197 0.13258 0.738394 ] [ 0.426224 0.121755 0.843648 ] [ 0.529629 0.707304 0.019255 ] [ 0.481856 0.187387 0.842869 ] [ 0.903305 0.2488 0.971596 ] [ 0.176307 0.748941 0.656837 ] [ 0.253121 0.7888 0.110094 ] [ 0.981856 0.312613 0.842869 ] [ 0.442479 0.285881 0.471471 ] [ 0.12801 0.8632 0.159077 ] [ 0.403305 0.2512 0.971596 ] [ 0.942479 0.214119 0.471471 ] [ 0.746879 0.2112 0.889906 ] [ 0.529768 0.871182 0.621755 ] [ 0.193934 0.395545 0.32767 ] [ 0.323693 0.248941 0.343163 ] [ 0.652704 0.510583 0.646018 ] [ 0.970232 0.371182 0.378245 ] [ 0.306066 0.895545 0.67233 ] [ 0.152704 0.989417 0.646018 ] [ 0.029768 0.628818 0.621755 ] [ 0.676307 0.751059 0.656837 ] [ 0.470232 0.128818 0.378245 ] [ 0.018144 0.687387 0.157131 ] [ 0.096695 0.7512 0.028404 ] [ 0.992579 0.907163 0.201819 ] [ 0.847296 0.010583 0.353982 ] [ 0.518144 0.812613 0.157131 ] [ 0.823693 0.251059 0.343163 ] [ 0.596695 0.7488 0.028404 ] [ 0.492579 0.592837 0.201819 ] [ 0.806066 0.604455 0.67233 ] [ 0.347296 0.489417 0.353982 ] [ 0.007421 0.092837 0.798181 ] [ 0.87199 0.1368 0.840923 ] [ 0.246879 0.2888 0.889906 ] [ 0.557521 0.714119 0.528529 ] [ 0.753121 0.7112 0.110094 ] [ 0.507421 0.407163 0.798181 ] [ 0.62801 0.6368 0.159077 ] [ 0.693934 0.104455 0.32767 ] [ 0.057521 0.785881 0.528529 ] [ 0.37199 0.3632 0.840923 ] [ 0.908322 0.27244 0.391813 ] [ 0.709905 0.627733 0.65681 ] [ 0.95272 0.174661 0.834213 ] [ 0.274278 0.15148 0.296298 ] [ 0.677814 0.539411 0.206094 ] [ 0.841891 0.199978 0.896618 ] [ 0.54728 0.674661 0.165787 ] [ 0.341891 0.300022 0.896618 ] [ 0.591678 0.77244 0.608187 ] [ 0.774278 0.34852 0.296298 ] [ 0.290095 0.372267 0.34319 ] [ 0.790095 0.127733 0.34319 ] [ 0.725722 0.84852 0.703702 ] [ 0.225722 0.65148 0.703702 ] [ 0.209905 0.872267 0.65681 ] [ 0.158109 0.800022 0.103382 ] [ 0.04728 0.825339 0.165787 ] [ 0.658109 0.699978 0.103382 ] [ 0.45272 0.325339 0.834213 ] [ 0.322186 0.460589 0.793906 ] [ 0.822186 0.039411 0.793906 ] [ 0.177814 0.960589 0.206094 ] [ 0.408322 0.22756 0.391813 ] [ 0.091678 0.72756 0.608187 ] [ 0.38944 0.572178 0.633065 ] [ 0.183434 0.493836 0.526984 ] [ 0.652579 0.404245 0.027784 ] [ 0.33083 0.258748 0.645154 ] [ 0.61056 0.427822 0.366935 ] [ 0.13715 0.338617 0.678396 ] [ 0.639175 0.919586 0.84423 ] [ 0.070488 0.235112 0.163088 ] [ 0.360825 0.080414 0.15577 ] [ 0.847421 0.904245 0.972216 ] [ 0.929512 0.764888 0.836912 ] [ 0.139175 0.580414 0.84423 ] [ 0.88944 0.927822 0.633065 ] [ 0.759962 0.130922 0.145583 ] [ 0.152579 0.095755 0.027784 ] [ 0.66917 0.741252 0.354846 ] [ 0.429512 0.735112 0.836912 ] [ 0.11056 0.072178 0.366935 ] [ 0.816566 0.506164 0.473016 ] [ 0.860825 0.419586 0.15577 ] [ 0.86285 0.661383 0.321604 ] [ 0.16917 0.758748 0.354846 ] [ 0.63715 0.161383 0.678396 ] [ 0.740038 0.630922 0.854417 ] [ 0.36285 0.838617 0.321604 ] [ 0.316566 0.993836 0.473016 ] [ 0.83083 0.241252 0.645154 ] [ 0.347421 0.595755 0.972216 ] [ 0.683434 0.006164 0.526984 ] [ 0.570488 0.264888 0.163088 ] [ 0.259962 0.369078 0.145583 ] [ 0.240038 0.869078 0.854417 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 15.6044199151 "source-unit" "angstrom" } "b" { "source-value" 10.1258225 "source-unit" "angstrom" } "c" { "source-value" 17.467122364 "source-unit" "angstrom" } "beta" { "source-value" 107.278710847 "source-unit" "degree" } }